CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2cccc(Br)c2F)=CC1=O
Название: (2S)-2-[3-(3-bromo-2-fluorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-3-yl]-4-methylpentanamide
SMILES: CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H]2COC(C)(C)O2)n1)N1CC(Oc2cccc(Br)c2F)=CC1=O

Molecular Processing

Molecular formula
C25H30BrFN4O5
Molecular weight
565.44
Exact mass
564.1384
XLogP
4.09
TPSA
94.92
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
9
Heavy atoms
36
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
2
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.48
Molar refractivity
133.53

Supplementary Information

InChIKey: PYLMIXDNHZNJSA-MJGOQNOKSA-N
Синонимы
SCHEMBL1081017PYLMIXDNHZNJSA-MJGOQNOKSA-N(S)-2-[4-(3-bromo-2-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((R)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1 H-pyrazol-3-yl]-amide(s)-2-[4-(3-bromo-2-fluoro-phenoxy)-2-oxo-2,5-dihydro-pyrrol-1-yl]-4-methyl-pentanoic acid [1-((r)-2,2-dimethyl-[1,3]dioxolan-4-yl-methyl)-1h-pyrazol-3-yl]-amide
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